N-(1-benzylindazol-5-yl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine

C29H27N7O2S2 — CID 5329477

IUPACN-(1-benzylindazol-5-yl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)cs1
InChIInChI=1S/C29H27N7O2S2/c1-40(37,38)12-11-30-16-28-35-26(18-39-28)21-7-9-25-24(14-21)29(32-19-31-25)34-23-8-10-27-22(13-23)15-33-36(27)17-20-5-3-2-4-6-20/h2-10,13-15,18-19,30H,11-12,16-17H2,1H3,(H,31,32,34)
InChIKeyZJAASMJOPRABKY-UHFFFAOYSA-N
MW569.72 g/mol
LogP5.03
Rot. Bonds10

About N-(1-benzylindazol-5-yl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine

N-(1-benzylindazol-5-yl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 5329477) has the molecular formula C29H27N7O2S2 and a molecular weight of 569.72 g/mol. Its IUPAC name is N-(1-benzylindazol-5-yl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(1-benzylindazol-5-yl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
PubChem CID5329477
Molecular FormulaC29H27N7O2S2
Molecular Weight569.72 g/mol
Exact Mass569.17
IUPAC NameN-(1-benzylindazol-5-yl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)cs1
InChIInChI=1S/C29H27N7O2S2/c1-40(37,38)12-11-30-16-28-35-26(18-39-28)21-7-9-25-24(14-21)29(32-19-31-25)34-23-8-10-27-22(13-23)15-33-36(27)17-20-5-3-2-4-6-20/h2-10,13-15,18-19,30H,11-12,16-17H2,1H3,(H,31,32,34)
InChIKeyZJAASMJOPRABKY-UHFFFAOYSA-N
XLogP5.03
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.72
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylindazol-5-yl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The IUPAC name of N-(1-benzylindazol-5-yl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 5329477) is N-(1-benzylindazol-5-yl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine.
What is the SMILES notation for N-(1-benzylindazol-5-yl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The canonical SMILES for N-(1-benzylindazol-5-yl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)cs1.
What is the InChIKey of N-(1-benzylindazol-5-yl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The InChIKey is ZJAASMJOPRABKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2S2/c1-40(37,38)12-11-30-16-28-35-26(18-39-28)21-7-9-25-24(14-21)29(32-19-31-25)34-23-8-10-27-22(13-23)15-33-36(27)17-20-5-3-2-4-6-20/h2-10,13-15,18-19,30H,11-12,16-17H2,1H3,(H,31,32,34).
What are the key properties of N-(1-benzylindazol-5-yl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
N-(1-benzylindazol-5-yl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 569.72 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylindazol-5-yl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 5329477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).